GENERAL INFO

Title: C_23_P_1_23_O_P_1_23_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486965
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2O
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.005435
N1 H11 1.005325
N1 C2 1.377592
C2 O10 1.208718
C2 N3 1.375403
N3 C4 1.396433
N3 H13 1.006155
C4 C5 1.396463
C4 C9 1.394884
C5 C6 1.382912
C5 H14 1.084809
C6 C7 1.386296
C6 H15 1.082086
C7 C8 1.385683
C7 H16 1.081395
C8 H17 1.082240
C8 C9 1.386888
C9 H18 1.077169

Total SCF energy

Value Units
Total Energy -455.34605584 Eh
Nuclear Repulsion 490.55532049 Eh
Electronic Energy -945.90137633 Eh
One Electron Energy -1590.35411779 Eh
Two Electron Energy 644.45274146 Eh
Potential Energy -907.35273342 Eh
Kinetic Energy 452.00667758 Eh
Virial Ratio 2.00738790

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.62186 2.18446 0.56261
y 2.55802 -1.30048 1.25754
z -1.24071 0.44717 -0.79354
μ [Debye] 4.04109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.34605584 Eh
Dispersion correction -0.01026806 Eh
Final Single Point Energy -455.32418228 Eh
Nuclear Repulsion 490.55532049 Eh

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